(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate

C7H2BrFN2O2S — CID 126673858

IUPAC(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
SMILESN#CSc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2S/c8-4-1-5(9)7(14-3-10)6(2-4)11(12)13/h1-2H
InChIKeyACBKWFUKCMCMMS-UHFFFAOYSA-N
MW277.07 g/mol
LogP3.07
Rot. Bonds2

About (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate

(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate (PubChem CID 126673858) has the molecular formula C7H2BrFN2O2S and a molecular weight of 277.07 g/mol. Its IUPAC name is (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate.

Molecular Properties

Compound Name(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
PubChem CID126673858
Molecular FormulaC7H2BrFN2O2S
Molecular Weight277.07 g/mol
Exact Mass275.90
IUPAC Name(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
SMILESN#CSc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O2S/c8-4-1-5(9)7(14-3-10)6(2-4)11(12)13/h1-2H
InChIKeyACBKWFUKCMCMMS-UHFFFAOYSA-N
XLogP3.07
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate?
The IUPAC name of (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate (CID 126673858) is (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate.
What is the SMILES notation for (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate?
The canonical SMILES for (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate is N#CSc1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate?
The InChIKey is ACBKWFUKCMCMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFN2O2S/c8-4-1-5(9)7(14-3-10)6(2-4)11(12)13/h1-2H.
What are the key properties of (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate?
(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate has a molecular weight of 277.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluoro-6-nitrophenyl) thiocyanate is sourced from PubChem (CID 126673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).